3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C19H16FN7 — CID 163211931

IUPAC3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCn1ccc2cc(Nc3ncc(F)c(-c4cnn(CCC#N)c4)n3)ccc21
InChIInChI=1S/C19H16FN7/c1-26-8-5-13-9-15(3-4-17(13)26)24-19-22-11-16(20)18(25-19)14-10-23-27(12-14)7-2-6-21/h3-5,8-12H,2,7H2,1H3,(H,22,24,25)
InChIKeyKHPMGTCYRHCNTJ-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.63
Rot. Bonds5

About 3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 163211931) has the molecular formula C19H16FN7 and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID163211931
Molecular FormulaC19H16FN7
Molecular Weight361.38 g/mol
Exact Mass361.15
IUPAC Name3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCn1ccc2cc(Nc3ncc(F)c(-c4cnn(CCC#N)c4)n3)ccc21
InChIInChI=1S/C19H16FN7/c1-26-8-5-13-9-15(3-4-17(13)26)24-19-22-11-16(20)18(25-19)14-10-23-27(12-14)7-2-6-21/h3-5,8-12H,2,7H2,1H3,(H,22,24,25)
InChIKeyKHPMGTCYRHCNTJ-UHFFFAOYSA-N
XLogP3.63
TPSA84.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 163211931) is 3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is Cn1ccc2cc(Nc3ncc(F)c(-c4cnn(CCC#N)c4)n3)ccc21.
What is the InChIKey of 3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is KHPMGTCYRHCNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN7/c1-26-8-5-13-9-15(3-4-17(13)26)24-19-22-11-16(20)18(25-19)14-10-23-27(12-14)7-2-6-21/h3-5,8-12H,2,7H2,1H3,(H,22,24,25).
What are the key properties of 3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 361.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-fluoro-2-[(1-methylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 163211931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).